CID 204947

Ammonium, (o-phenylenebis(oxy-2-butynylene))bis(triethyl-, diiodide

Structural Information

Molecular Formula
C26H42N2O2
SMILES
CC[N+](CC)(CC)CC#CCOC1=CC=CC=C1OCC#CC[N+](CC)(CC)CC
InChI
InChI=1S/C26H42N2O2/c1-7-27(8-2,9-3)21-15-17-23-29-25-19-13-14-20-26(25)30-24-18-16-22-28(10-4,11-5)12-6/h13-14,19-20H,7-12,21-24H2,1-6H3/q+2
InChIKey
KXKKBCGIAQVJMB-UHFFFAOYSA-N
Compound name
triethyl-[4-[2-[4-(triethylazaniumyl)but-2-ynoxy]phenoxy]but-2-ynyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.32462 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.33190 209.1
[M+Na]+ 437.31384 215.0
[M-H]- 413.31734 211.7
[M+NH4]+ 432.35844 216.4
[M+K]+ 453.28778 202.9
[M+H-H2O]+ 397.32188 196.9
[M+HCOO]- 459.32282 216.4
[M+CH3COO]- 473.33847 235.8
[M+Na-2H]- 435.29929 210.1
[M]+ 414.32407 203.6
[M]- 414.32517 203.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.